2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C16H26BrN3O2S — CID 111646780

IUPAC2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cc(Br)cs1)NCCCOCC1CCOC1
InChIInChI=1S/C16H26BrN3O2S/c1-2-18-16(20-9-15-8-14(17)12-23-15)19-5-3-6-21-10-13-4-7-22-11-13/h8,12-13H,2-7,9-11H2,1H3,(H2,18,19,20)
InChIKeyGEZMIHJCUCALTN-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.01
Rot. Bonds9

About 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111646780) has the molecular formula C16H26BrN3O2S and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111646780
Molecular FormulaC16H26BrN3O2S
Molecular Weight404.37 g/mol
Exact Mass403.09
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1cc(Br)cs1)NCCCOCC1CCOC1
InChIInChI=1S/C16H26BrN3O2S/c1-2-18-16(20-9-15-8-14(17)12-23-15)19-5-3-6-21-10-13-4-7-22-11-13/h8,12-13H,2-7,9-11H2,1H3,(H2,18,19,20)
InChIKeyGEZMIHJCUCALTN-UHFFFAOYSA-N
XLogP3.01
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromothiophen-2-yl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223558
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647302
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645450
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645449
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648126
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111646472
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645528
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
2-[(4-bromothiophen-2-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895651
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647738

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111646780) is 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1cc(Br)cs1)NCCCOCC1CCOC1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is GEZMIHJCUCALTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2S/c1-2-18-16(20-9-15-8-14(17)12-23-15)19-5-3-6-21-10-13-4-7-22-11-13/h8,12-13H,2-7,9-11H2,1H3,(H2,18,19,20).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 404.37 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111646780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).